ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C23H37IN4O4 — CID 110993366

About ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993366) has the molecular formula C23H37IN4O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• PubChem CID: 110993366
• Molecular Formula: C23H37IN4O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.19
• IUPAC Name: ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• SMILES: CCOC(=O)C1CCCN(/C(=N/C)NCc2cccc(OCCN3CCOCC3)c2)C1.I
• InChI: InChI=1S/C23H36N4O4.HI/c1-3-30-22(28)20-7-5-9-27(18-20)23(24-2)25-17-19-6-4-8-21(16-19)31-15-12-26-10-13-29-14-11-26;/h4,6,8,16,20H,3,5,7,9-15,17-18H2,1-2H3,(H,24,25);1H
• InChIKey: WGQRFCCNBRHRBZ-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 75.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993366) is ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCc2cccc(OCCN3CCOCC3)c2)C1.I.

What is the InChIKey of ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The InChIKey is WGQRFCCNBRHRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4.HI/c1-3-30-22(28)20-7-5-9-27(18-20)23(24-2)25-17-19-6-4-8-21(16-19)31-15-12-26-10-13-29-14-11-26;/h4,6,8,16,20H,3,5,7,9-15,17-18H2,1-2H3,(H,24,25);1H.

What are the key properties of ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N'-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).